Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian
文献类型：期刊论文
| 作者 | Ren, Yinghui1,2; Li, Bin1,2; Bian, Wensheng1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2011 |
| 卷号 | 13期号:6页码:2052-2061 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c0cp01186j |
| 英文摘要 | Full-dimensional quantum dynamics calculations of vinylidene-acetylene isomerization are performed and the state-specific resonance decay lifetimes of vinylidene(-d(2)) are computed. The theoretical scheme is a combination of several methods: normal coordinates are chosen to describe the nuclear motion of vinylidene, with both the parity and permutation symmetry exploited; phase space optimization in combination with physical considerations is used to generate an efficient discrete variable representation; the reaction coordinate is defined by us according to the three most relevant normal coordinates, along which a kind of optimal complex absorbing potential is imposed; the preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to extract the energies and lifetimes of vinylidene. The overall computation is efficient. The computed energy levels generally agree with experiment well, and several state-specific lifetimes are reported for the first time. |
| 语种 | 英语 |
| WOS记录号 | WOS:000286628200014 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73903]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Bian, Wensheng |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Yinghui,Li, Bin,Bian, Wensheng. Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(6):2052-2061. |
| APA | Ren, Yinghui,Li, Bin,&Bian, Wensheng.(2011).Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(6),2052-2061. |
| MLA | Ren, Yinghui,et al."Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.6(2011):2052-2061. |
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来源：化学研究所
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